USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 210 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -167:sc= 0.632 (180deg=0.462) USER MOD Single : A 5 LYS NZ :NH3+ -158:sc= 1.86 (180deg=0.715) USER MOD Single : A 6 GLN : amide:sc= 0.825 K(o=0.82,f=-0.039) USER MOD Single : A 12 SER OG : rot 180:sc= 0.131 USER MOD Single : A 22 THR OG1 : rot -52:sc= 0.891 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 150:sc= -1.25! USER MOD Single : A 32 SER OG : rot -82:sc= 1.32 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0482 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.746 -2.914 -8.930 1.00 0.00 N ATOM 2 CA GLY A 1 8.905 -4.164 -8.148 1.00 0.00 C ATOM 3 C GLY A 1 7.835 -4.315 -7.084 1.00 0.00 C ATOM 4 O GLY A 1 6.797 -4.932 -7.327 1.00 0.00 O ATOM 0 H1 GLY A 1 9.350 -2.954 -9.776 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.752 -2.809 -9.219 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.024 -2.101 -8.345 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.867 -5.020 -8.822 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.888 -4.173 -7.676 1.00 0.00 H new ATOM 10 N CYS A 2 8.073 -3.728 -5.918 1.00 0.00 N ATOM 11 CA CYS A 2 7.131 -3.810 -4.807 1.00 0.00 C ATOM 12 C CYS A 2 6.047 -2.742 -4.924 1.00 0.00 C ATOM 13 O CYS A 2 4.959 -2.882 -4.366 1.00 0.00 O ATOM 14 CB CYS A 2 7.873 -3.659 -3.477 1.00 0.00 C ATOM 15 SG CYS A 2 6.828 -3.896 -2.003 1.00 0.00 S ATOM 0 H CYS A 2 8.914 -3.187 -5.716 1.00 0.00 H new ATOM 0 HA CYS A 2 6.650 -4.788 -4.842 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.691 -4.379 -3.447 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.320 -2.666 -3.435 1.00 0.00 H new ATOM 20 N GLU A 3 6.341 -1.679 -5.662 1.00 0.00 N ATOM 21 CA GLU A 3 5.388 -0.598 -5.844 1.00 0.00 C ATOM 22 C GLU A 3 4.214 -1.041 -6.705 1.00 0.00 C ATOM 23 O GLU A 3 4.257 -2.090 -7.362 1.00 0.00 O ATOM 24 CB GLU A 3 6.051 0.639 -6.463 1.00 0.00 C ATOM 25 CG GLU A 3 6.820 0.365 -7.749 1.00 0.00 C ATOM 26 CD GLU A 3 8.263 -0.031 -7.509 1.00 0.00 C ATOM 27 OE1 GLU A 3 8.502 -1.176 -7.072 1.00 0.00 O ATOM 28 OE2 GLU A 3 9.158 0.785 -7.776 1.00 0.00 O ATOM 0 H GLU A 3 7.231 -1.545 -6.142 1.00 0.00 H new ATOM 0 HA GLU A 3 5.017 -0.330 -4.855 1.00 0.00 H new ATOM 0 HB2 GLU A 3 5.282 1.385 -6.666 1.00 0.00 H new ATOM 0 HB3 GLU A 3 6.733 1.074 -5.732 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.319 -0.430 -8.302 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.794 1.256 -8.377 1.00 0.00 H new ATOM 35 N GLY A 4 3.167 -0.236 -6.695 1.00 0.00 N ATOM 36 CA GLY A 4 1.982 -0.542 -7.468 1.00 0.00 C ATOM 37 C GLY A 4 1.189 -1.688 -6.872 1.00 0.00 C ATOM 38 O GLY A 4 0.656 -2.526 -7.599 1.00 0.00 O ATOM 0 H GLY A 4 3.115 0.632 -6.161 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.349 0.344 -7.526 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.271 -0.794 -8.488 1.00 0.00 H new ATOM 42 N LYS A 5 1.154 -1.749 -5.548 1.00 0.00 N ATOM 43 CA LYS A 5 0.414 -2.787 -4.840 1.00 0.00 C ATOM 44 C LYS A 5 -0.468 -2.145 -3.789 1.00 0.00 C ATOM 45 O LYS A 5 -0.344 -0.952 -3.511 1.00 0.00 O ATOM 46 CB LYS A 5 1.356 -3.791 -4.166 1.00 0.00 C ATOM 47 CG LYS A 5 2.360 -4.431 -5.109 1.00 0.00 C ATOM 48 CD LYS A 5 1.688 -5.383 -6.082 1.00 0.00 C ATOM 49 CE LYS A 5 2.531 -5.587 -7.327 1.00 0.00 C ATOM 50 NZ LYS A 5 2.735 -4.313 -8.068 1.00 0.00 N ATOM 0 H LYS A 5 1.633 -1.087 -4.938 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.192 -3.327 -5.568 1.00 0.00 H new ATOM 0 HB2 LYS A 5 1.897 -3.285 -3.366 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.760 -4.576 -3.701 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.885 -3.654 -5.664 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.110 -4.971 -4.531 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.517 -6.343 -5.595 1.00 0.00 H new ATOM 0 HD3 LYS A 5 0.711 -4.990 -6.363 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.498 -6.004 -7.047 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.047 -6.314 -7.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.972 -4.522 -9.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.863 -3.747 -8.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.513 -3.778 -7.631 1.00 0.00 H new ATOM 64 N GLN A 6 -1.338 -2.936 -3.199 1.00 0.00 N ATOM 65 CA GLN A 6 -2.241 -2.440 -2.176 1.00 0.00 C ATOM 66 C GLN A 6 -1.727 -2.836 -0.802 1.00 0.00 C ATOM 67 O GLN A 6 -1.211 -3.935 -0.622 1.00 0.00 O ATOM 68 CB GLN A 6 -3.650 -2.996 -2.388 1.00 0.00 C ATOM 69 CG GLN A 6 -4.745 -1.955 -2.221 1.00 0.00 C ATOM 70 CD GLN A 6 -4.806 -0.981 -3.383 1.00 0.00 C ATOM 71 OE1 GLN A 6 -5.495 -1.220 -4.370 1.00 0.00 O ATOM 72 NE2 GLN A 6 -4.088 0.124 -3.271 1.00 0.00 N ATOM 0 H GLN A 6 -1.441 -3.929 -3.409 1.00 0.00 H new ATOM 0 HA GLN A 6 -2.285 -1.353 -2.245 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.716 -3.424 -3.388 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.821 -3.808 -1.682 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.707 -2.458 -2.122 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.578 -1.402 -1.297 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.528 0.286 -2.434 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.094 0.815 -4.022 1.00 0.00 H new ATOM 81 N CYS A 7 -1.850 -1.943 0.161 1.00 0.00 N ATOM 82 CA CYS A 7 -1.397 -2.228 1.511 1.00 0.00 C ATOM 83 C CYS A 7 -2.513 -1.955 2.511 1.00 0.00 C ATOM 84 O CYS A 7 -3.661 -1.727 2.122 1.00 0.00 O ATOM 85 CB CYS A 7 -0.147 -1.409 1.847 1.00 0.00 C ATOM 86 SG CYS A 7 -0.417 0.389 1.909 1.00 0.00 S ATOM 0 H CYS A 7 -2.258 -1.017 0.036 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.132 -3.283 1.573 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.240 -1.739 2.811 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.622 -1.623 1.105 1.00 0.00 H new ATOM 91 N GLY A 8 -2.178 -1.974 3.794 1.00 0.00 N ATOM 92 CA GLY A 8 -3.172 -1.752 4.822 1.00 0.00 C ATOM 93 C GLY A 8 -3.971 -3.008 5.082 1.00 0.00 C ATOM 94 O GLY A 8 -3.466 -3.957 5.688 1.00 0.00 O ATOM 0 H GLY A 8 -1.233 -2.140 4.141 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.684 -1.430 5.742 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.841 -0.947 4.518 1.00 0.00 H new ATOM 98 N LEU A 9 -5.210 -3.025 4.611 1.00 0.00 N ATOM 99 CA LEU A 9 -6.074 -4.184 4.779 1.00 0.00 C ATOM 100 C LEU A 9 -5.583 -5.329 3.899 1.00 0.00 C ATOM 101 O LEU A 9 -4.972 -6.283 4.383 1.00 0.00 O ATOM 102 CB LEU A 9 -7.522 -3.831 4.424 1.00 0.00 C ATOM 103 CG LEU A 9 -8.164 -2.748 5.292 1.00 0.00 C ATOM 104 CD1 LEU A 9 -9.535 -2.378 4.751 1.00 0.00 C ATOM 105 CD2 LEU A 9 -8.266 -3.213 6.736 1.00 0.00 C ATOM 0 H LEU A 9 -5.640 -2.248 4.109 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.041 -4.496 5.823 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.555 -3.506 3.384 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.126 -4.735 4.495 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.531 -1.861 5.262 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.978 -1.606 5.380 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.435 -2.003 3.732 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.176 -3.259 4.752 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.725 -2.430 7.339 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.877 -4.114 6.786 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.269 -3.429 7.120 1.00 0.00 H new ATOM 117 N PHE A 10 -5.827 -5.210 2.602 1.00 0.00 N ATOM 118 CA PHE A 10 -5.409 -6.226 1.645 1.00 0.00 C ATOM 119 C PHE A 10 -3.990 -5.943 1.169 1.00 0.00 C ATOM 120 O PHE A 10 -3.763 -5.583 0.014 1.00 0.00 O ATOM 121 CB PHE A 10 -6.373 -6.287 0.451 1.00 0.00 C ATOM 122 CG PHE A 10 -7.331 -5.129 0.373 1.00 0.00 C ATOM 123 CD1 PHE A 10 -6.944 -3.929 -0.202 1.00 0.00 C ATOM 124 CD2 PHE A 10 -8.618 -5.241 0.876 1.00 0.00 C ATOM 125 CE1 PHE A 10 -7.820 -2.865 -0.275 1.00 0.00 C ATOM 126 CE2 PHE A 10 -9.499 -4.181 0.806 1.00 0.00 C ATOM 127 CZ PHE A 10 -9.100 -2.990 0.230 1.00 0.00 C ATOM 0 H PHE A 10 -6.315 -4.416 2.186 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.429 -7.195 2.143 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -5.791 -6.326 -0.470 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.944 -7.214 0.506 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -5.945 -3.825 -0.598 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -8.935 -6.169 1.328 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -7.505 -1.936 -0.726 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -10.499 -4.282 1.201 1.00 0.00 H new ATOM 0 HZ PHE A 10 -9.787 -2.159 0.175 1.00 0.00 H new ATOM 137 N ARG A 11 -3.043 -6.098 2.081 1.00 0.00 N ATOM 138 CA ARG A 11 -1.639 -5.857 1.785 1.00 0.00 C ATOM 139 C ARG A 11 -1.076 -6.942 0.870 1.00 0.00 C ATOM 140 O ARG A 11 -1.018 -8.115 1.234 1.00 0.00 O ATOM 141 CB ARG A 11 -0.829 -5.767 3.083 1.00 0.00 C ATOM 142 CG ARG A 11 -1.153 -6.862 4.088 1.00 0.00 C ATOM 143 CD ARG A 11 -1.064 -6.354 5.517 1.00 0.00 C ATOM 144 NE ARG A 11 -1.435 -7.385 6.488 1.00 0.00 N ATOM 145 CZ ARG A 11 -2.543 -7.347 7.233 1.00 0.00 C ATOM 146 NH1 ARG A 11 -3.391 -6.329 7.126 1.00 0.00 N ATOM 147 NH2 ARG A 11 -2.803 -8.334 8.085 1.00 0.00 N ATOM 0 H ARG A 11 -3.224 -6.392 3.041 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.560 -4.905 1.260 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.233 -5.812 2.841 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.010 -4.797 3.546 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.156 -7.245 3.899 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.463 -7.695 3.954 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.048 -6.014 5.719 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.718 -5.491 5.637 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.809 -8.182 6.603 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.197 -5.571 6.472 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.235 -6.306 7.698 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.157 -9.119 8.169 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.649 -8.306 8.655 1.00 0.00 H new ATOM 161 N SER A 12 -0.675 -6.532 -0.322 1.00 0.00 N ATOM 162 CA SER A 12 -0.117 -7.441 -1.311 1.00 0.00 C ATOM 163 C SER A 12 1.362 -7.136 -1.537 1.00 0.00 C ATOM 164 O SER A 12 1.892 -7.311 -2.635 1.00 0.00 O ATOM 165 CB SER A 12 -0.896 -7.312 -2.623 1.00 0.00 C ATOM 166 OG SER A 12 -1.490 -6.025 -2.737 1.00 0.00 O ATOM 0 H SER A 12 -0.727 -5.561 -0.632 1.00 0.00 H new ATOM 0 HA SER A 12 -0.203 -8.464 -0.945 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.227 -7.484 -3.466 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.669 -8.079 -2.668 1.00 0.00 H new ATOM 0 HG SER A 12 -1.981 -5.965 -3.583 1.00 0.00 H new ATOM 172 N CYS A 13 2.020 -6.676 -0.484 1.00 0.00 N ATOM 173 CA CYS A 13 3.430 -6.335 -0.549 1.00 0.00 C ATOM 174 C CYS A 13 4.108 -6.644 0.779 1.00 0.00 C ATOM 175 O CYS A 13 3.436 -6.899 1.781 1.00 0.00 O ATOM 176 CB CYS A 13 3.594 -4.852 -0.886 1.00 0.00 C ATOM 177 SG CYS A 13 2.765 -3.732 0.292 1.00 0.00 S ATOM 0 H CYS A 13 1.595 -6.530 0.432 1.00 0.00 H new ATOM 0 HA CYS A 13 3.900 -6.932 -1.331 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.657 -4.611 -0.915 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.198 -4.670 -1.885 1.00 0.00 H new ATOM 182 N GLY A 14 5.433 -6.623 0.783 1.00 0.00 N ATOM 183 CA GLY A 14 6.177 -6.897 1.991 1.00 0.00 C ATOM 184 C GLY A 14 7.638 -6.544 1.837 1.00 0.00 C ATOM 185 O GLY A 14 8.208 -6.706 0.758 1.00 0.00 O ATOM 0 H GLY A 14 6.007 -6.420 -0.035 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.750 -6.330 2.818 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.082 -7.953 2.246 1.00 0.00 H new ATOM 189 N GLY A 15 8.242 -6.054 2.906 1.00 0.00 N ATOM 190 CA GLY A 15 9.641 -5.685 2.862 1.00 0.00 C ATOM 191 C GLY A 15 9.869 -4.270 3.341 1.00 0.00 C ATOM 192 O GLY A 15 9.383 -3.885 4.403 1.00 0.00 O ATOM 0 H GLY A 15 7.788 -5.904 3.807 1.00 0.00 H new ATOM 0 HA2 GLY A 15 10.217 -6.374 3.480 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.011 -5.786 1.842 1.00 0.00 H new ATOM 196 N GLY A 16 10.590 -3.490 2.550 1.00 0.00 N ATOM 197 CA GLY A 16 10.870 -2.117 2.917 1.00 0.00 C ATOM 198 C GLY A 16 10.050 -1.136 2.110 1.00 0.00 C ATOM 199 O GLY A 16 10.476 -0.011 1.871 1.00 0.00 O ATOM 0 H GLY A 16 10.987 -3.784 1.658 1.00 0.00 H new ATOM 0 HA2 GLY A 16 10.663 -1.976 3.978 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.930 -1.911 2.769 1.00 0.00 H new ATOM 203 N CYS A 17 8.868 -1.568 1.701 1.00 0.00 N ATOM 204 CA CYS A 17 7.972 -0.738 0.909 1.00 0.00 C ATOM 205 C CYS A 17 7.066 0.070 1.826 1.00 0.00 C ATOM 206 O CYS A 17 6.621 -0.417 2.867 1.00 0.00 O ATOM 207 CB CYS A 17 7.132 -1.622 -0.003 1.00 0.00 C ATOM 208 SG CYS A 17 7.968 -3.169 -0.491 1.00 0.00 S ATOM 0 H CYS A 17 8.503 -2.498 1.907 1.00 0.00 H new ATOM 0 HA CYS A 17 8.561 -0.051 0.302 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.198 -1.867 0.502 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.871 -1.061 -0.900 1.00 0.00 H new ATOM 213 N ARG A 18 6.806 1.305 1.442 1.00 0.00 N ATOM 214 CA ARG A 18 5.976 2.189 2.238 1.00 0.00 C ATOM 215 C ARG A 18 4.506 1.954 1.954 1.00 0.00 C ATOM 216 O ARG A 18 4.131 1.562 0.848 1.00 0.00 O ATOM 217 CB ARG A 18 6.339 3.651 1.976 1.00 0.00 C ATOM 218 CG ARG A 18 6.456 4.494 3.239 1.00 0.00 C ATOM 219 CD ARG A 18 7.328 3.822 4.293 1.00 0.00 C ATOM 220 NE ARG A 18 8.605 3.357 3.749 1.00 0.00 N ATOM 221 CZ ARG A 18 9.501 2.646 4.433 1.00 0.00 C ATOM 222 NH1 ARG A 18 9.277 2.324 5.704 1.00 0.00 N ATOM 223 NH2 ARG A 18 10.616 2.257 3.836 1.00 0.00 N ATOM 0 H ARG A 18 7.159 1.720 0.580 1.00 0.00 H new ATOM 0 HA ARG A 18 6.162 1.967 3.289 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.285 3.689 1.437 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.584 4.092 1.326 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.876 5.468 2.988 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.462 4.672 3.650 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.517 4.524 5.105 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.789 2.976 4.721 1.00 0.00 H new ATOM 0 HE ARG A 18 8.824 3.593 2.781 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.415 2.621 6.161 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.967 1.780 6.221 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.784 2.502 2.860 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.307 1.713 4.352 1.00 0.00 H new ATOM 237 N CYS A 19 3.685 2.191 2.958 1.00 0.00 N ATOM 238 CA CYS A 19 2.252 2.035 2.823 1.00 0.00 C ATOM 239 C CYS A 19 1.600 3.405 2.860 1.00 0.00 C ATOM 240 O CYS A 19 1.334 3.951 3.930 1.00 0.00 O ATOM 241 CB CYS A 19 1.700 1.146 3.943 1.00 0.00 C ATOM 242 SG CYS A 19 -0.098 0.855 3.856 1.00 0.00 S ATOM 0 H CYS A 19 3.990 2.495 3.883 1.00 0.00 H new ATOM 0 HA CYS A 19 2.028 1.552 1.872 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.213 0.185 3.914 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.936 1.604 4.904 1.00 0.00 H new ATOM 247 N TRP A 20 1.388 3.973 1.687 1.00 0.00 N ATOM 248 CA TRP A 20 0.781 5.285 1.578 1.00 0.00 C ATOM 249 C TRP A 20 -0.732 5.153 1.449 1.00 0.00 C ATOM 250 O TRP A 20 -1.231 4.590 0.476 1.00 0.00 O ATOM 251 CB TRP A 20 1.374 6.046 0.390 1.00 0.00 C ATOM 252 CG TRP A 20 2.794 6.478 0.622 1.00 0.00 C ATOM 253 CD1 TRP A 20 3.925 5.947 0.064 1.00 0.00 C ATOM 254 CD2 TRP A 20 3.236 7.532 1.489 1.00 0.00 C ATOM 255 NE1 TRP A 20 5.036 6.608 0.528 1.00 0.00 N ATOM 256 CE2 TRP A 20 4.640 7.584 1.403 1.00 0.00 C ATOM 257 CE3 TRP A 20 2.580 8.437 2.329 1.00 0.00 C ATOM 258 CZ2 TRP A 20 5.398 8.504 2.123 1.00 0.00 C ATOM 259 CZ3 TRP A 20 3.333 9.349 3.043 1.00 0.00 C ATOM 260 CH2 TRP A 20 4.729 9.377 2.935 1.00 0.00 C ATOM 0 H TRP A 20 1.629 3.544 0.794 1.00 0.00 H new ATOM 0 HA TRP A 20 0.996 5.854 2.483 1.00 0.00 H new ATOM 0 HB2 TRP A 20 1.332 5.414 -0.497 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.761 6.924 0.185 1.00 0.00 H new ATOM 0 HD1 TRP A 20 3.942 5.127 -0.639 1.00 0.00 H new ATOM 0 HE1 TRP A 20 6.000 6.405 0.264 1.00 0.00 H new ATOM 0 HE3 TRP A 20 1.504 8.423 2.418 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.475 8.527 2.043 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 2.837 10.052 3.695 1.00 0.00 H new ATOM 0 HH2 TRP A 20 5.289 10.104 3.505 1.00 0.00 H new ATOM 271 N PRO A 21 -1.476 5.655 2.447 1.00 0.00 N ATOM 272 CA PRO A 21 -2.941 5.583 2.469 1.00 0.00 C ATOM 273 C PRO A 21 -3.586 6.300 1.289 1.00 0.00 C ATOM 274 O PRO A 21 -3.053 7.283 0.771 1.00 0.00 O ATOM 275 CB PRO A 21 -3.327 6.275 3.782 1.00 0.00 C ATOM 276 CG PRO A 21 -2.086 6.265 4.608 1.00 0.00 C ATOM 277 CD PRO A 21 -0.945 6.337 3.636 1.00 0.00 C ATOM 0 HA PRO A 21 -3.285 4.551 2.398 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.673 7.293 3.604 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -4.138 5.746 4.283 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.067 7.111 5.296 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.027 5.361 5.213 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.666 7.368 3.418 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.055 5.840 4.022 1.00 0.00 H new ATOM 285 N THR A 22 -4.736 5.797 0.872 1.00 0.00 N ATOM 286 CA THR A 22 -5.465 6.377 -0.241 1.00 0.00 C ATOM 287 C THR A 22 -6.695 7.130 0.259 1.00 0.00 C ATOM 288 O THR A 22 -6.719 7.607 1.393 1.00 0.00 O ATOM 289 CB THR A 22 -5.901 5.294 -1.248 1.00 0.00 C ATOM 290 OG1 THR A 22 -6.711 4.312 -0.592 1.00 0.00 O ATOM 291 CG2 THR A 22 -4.693 4.621 -1.884 1.00 0.00 C ATOM 0 H THR A 22 -5.186 4.983 1.291 1.00 0.00 H new ATOM 0 HA THR A 22 -4.795 7.073 -0.745 1.00 0.00 H new ATOM 0 HB THR A 22 -6.481 5.777 -2.035 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.248 3.989 0.209 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.029 3.862 -2.590 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.096 5.366 -2.410 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.087 4.152 -1.108 1.00 0.00 H new ATOM 299 N VAL A 23 -7.720 7.214 -0.580 1.00 0.00 N ATOM 300 CA VAL A 23 -8.945 7.912 -0.219 1.00 0.00 C ATOM 301 C VAL A 23 -9.838 7.032 0.653 1.00 0.00 C ATOM 302 O VAL A 23 -10.726 7.520 1.350 1.00 0.00 O ATOM 303 CB VAL A 23 -9.730 8.358 -1.474 1.00 0.00 C ATOM 304 CG1 VAL A 23 -10.777 9.405 -1.118 1.00 0.00 C ATOM 305 CG2 VAL A 23 -8.784 8.893 -2.540 1.00 0.00 C ATOM 0 H VAL A 23 -7.726 6.807 -1.515 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.655 8.798 0.346 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.244 7.485 -1.876 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.315 9.702 -2.018 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -11.479 8.987 -0.397 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -10.287 10.277 -0.684 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.358 9.201 -3.414 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.237 9.749 -2.145 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.079 8.112 -2.825 1.00 0.00 H new ATOM 315 N THR A 24 -9.594 5.734 0.618 1.00 0.00 N ATOM 316 CA THR A 24 -10.383 4.799 1.400 1.00 0.00 C ATOM 317 C THR A 24 -9.652 4.408 2.684 1.00 0.00 C ATOM 318 O THR A 24 -8.508 3.953 2.641 1.00 0.00 O ATOM 319 CB THR A 24 -10.703 3.541 0.575 1.00 0.00 C ATOM 320 OG1 THR A 24 -10.884 3.905 -0.800 1.00 0.00 O ATOM 321 CG2 THR A 24 -11.959 2.854 1.091 1.00 0.00 C ATOM 0 H THR A 24 -8.858 5.304 0.058 1.00 0.00 H new ATOM 0 HA THR A 24 -11.317 5.292 1.670 1.00 0.00 H new ATOM 0 HB THR A 24 -9.869 2.845 0.669 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.086 3.104 -1.327 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.162 1.968 0.490 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.813 2.561 2.131 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.803 3.540 1.023 1.00 0.00 H new ATOM 329 N PRO A 25 -10.298 4.608 3.846 1.00 0.00 N ATOM 330 CA PRO A 25 -9.718 4.273 5.151 1.00 0.00 C ATOM 331 C PRO A 25 -9.338 2.797 5.253 1.00 0.00 C ATOM 332 O PRO A 25 -10.196 1.917 5.203 1.00 0.00 O ATOM 333 CB PRO A 25 -10.833 4.612 6.152 1.00 0.00 C ATOM 334 CG PRO A 25 -12.078 4.720 5.336 1.00 0.00 C ATOM 335 CD PRO A 25 -11.642 5.188 3.979 1.00 0.00 C ATOM 0 HA PRO A 25 -8.793 4.821 5.333 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.928 3.837 6.912 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -10.623 5.546 6.673 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.588 3.759 5.272 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.779 5.423 5.785 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -12.313 4.836 3.196 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -11.620 6.276 3.915 1.00 0.00 H new ATOM 343 N GLY A 26 -8.044 2.537 5.382 1.00 0.00 N ATOM 344 CA GLY A 26 -7.564 1.172 5.480 1.00 0.00 C ATOM 345 C GLY A 26 -6.946 0.706 4.179 1.00 0.00 C ATOM 346 O GLY A 26 -6.278 -0.328 4.126 1.00 0.00 O ATOM 0 H GLY A 26 -7.315 3.250 5.421 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.827 1.101 6.280 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -8.390 0.513 5.748 1.00 0.00 H new ATOM 350 N VAL A 27 -7.171 1.482 3.131 1.00 0.00 N ATOM 351 CA VAL A 27 -6.642 1.174 1.816 1.00 0.00 C ATOM 352 C VAL A 27 -5.447 2.063 1.513 1.00 0.00 C ATOM 353 O VAL A 27 -5.517 3.285 1.657 1.00 0.00 O ATOM 354 CB VAL A 27 -7.711 1.380 0.721 1.00 0.00 C ATOM 355 CG1 VAL A 27 -7.165 1.028 -0.655 1.00 0.00 C ATOM 356 CG2 VAL A 27 -8.959 0.570 1.031 1.00 0.00 C ATOM 0 H VAL A 27 -7.723 2.339 3.169 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.337 0.127 1.818 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.981 2.436 0.711 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.941 1.183 -1.405 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.310 1.665 -0.881 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.853 -0.016 -0.666 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.700 0.729 0.248 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.703 -0.488 1.079 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.370 0.888 1.989 1.00 0.00 H new ATOM 366 N GLY A 28 -4.356 1.451 1.100 1.00 0.00 N ATOM 367 CA GLY A 28 -3.167 2.194 0.777 1.00 0.00 C ATOM 368 C GLY A 28 -2.415 1.546 -0.358 1.00 0.00 C ATOM 369 O GLY A 28 -2.814 0.489 -0.846 1.00 0.00 O ATOM 0 H GLY A 28 -4.273 0.441 0.982 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.435 3.215 0.504 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.524 2.257 1.655 1.00 0.00 H new ATOM 373 N ILE A 29 -1.332 2.168 -0.774 1.00 0.00 N ATOM 374 CA ILE A 29 -0.525 1.643 -1.861 1.00 0.00 C ATOM 375 C ILE A 29 0.936 1.507 -1.459 1.00 0.00 C ATOM 376 O ILE A 29 1.510 2.377 -0.799 1.00 0.00 O ATOM 377 CB ILE A 29 -0.649 2.504 -3.140 1.00 0.00 C ATOM 378 CG1 ILE A 29 0.530 2.270 -4.093 1.00 0.00 C ATOM 379 CG2 ILE A 29 -0.771 3.983 -2.793 1.00 0.00 C ATOM 380 CD1 ILE A 29 0.327 2.861 -5.471 1.00 0.00 C ATOM 0 H ILE A 29 -0.987 3.041 -0.376 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.914 0.649 -2.084 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.559 2.195 -3.653 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.431 2.698 -3.653 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.700 1.198 -4.189 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.857 4.566 -3.710 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.657 4.141 -2.179 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.114 4.302 -2.242 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.202 2.655 -6.088 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.555 2.416 -5.932 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.187 3.939 -5.388 1.00 0.00 H new ATOM 392 N CYS A 30 1.509 0.388 -1.855 1.00 0.00 N ATOM 393 CA CYS A 30 2.906 0.080 -1.578 1.00 0.00 C ATOM 394 C CYS A 30 3.794 0.788 -2.581 1.00 0.00 C ATOM 395 O CYS A 30 3.512 0.804 -3.782 1.00 0.00 O ATOM 396 CB CYS A 30 3.137 -1.427 -1.645 1.00 0.00 C ATOM 397 SG CYS A 30 1.796 -2.409 -0.901 1.00 0.00 S ATOM 0 H CYS A 30 1.021 -0.338 -2.380 1.00 0.00 H new ATOM 0 HA CYS A 30 3.154 0.426 -0.575 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.255 -1.721 -2.688 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.073 -1.665 -1.139 1.00 0.00 H new ATOM 402 N SER A 31 4.857 1.376 -2.080 1.00 0.00 N ATOM 403 CA SER A 31 5.791 2.104 -2.913 1.00 0.00 C ATOM 404 C SER A 31 7.108 1.340 -3.031 1.00 0.00 C ATOM 405 O SER A 31 7.268 0.290 -2.409 1.00 0.00 O ATOM 406 CB SER A 31 5.992 3.488 -2.303 1.00 0.00 C ATOM 407 OG SER A 31 4.789 3.926 -1.709 1.00 0.00 O ATOM 0 H SER A 31 5.099 1.364 -1.089 1.00 0.00 H new ATOM 0 HA SER A 31 5.398 2.212 -3.924 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.786 3.455 -1.557 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.306 4.193 -3.073 1.00 0.00 H new ATOM 0 HG SER A 31 4.993 4.517 -0.954 1.00 0.00 H new ATOM 413 N SER A 32 8.023 1.847 -3.852 1.00 0.00 N ATOM 414 CA SER A 32 9.326 1.218 -4.056 1.00 0.00 C ATOM 415 C SER A 32 10.049 0.984 -2.730 1.00 0.00 C ATOM 416 O SER A 32 10.671 -0.058 -2.512 1.00 0.00 O ATOM 417 CB SER A 32 10.173 2.120 -4.947 1.00 0.00 C ATOM 418 OG SER A 32 9.382 2.691 -5.976 1.00 0.00 O ATOM 0 H SER A 32 7.884 2.701 -4.392 1.00 0.00 H new ATOM 0 HA SER A 32 9.173 0.248 -4.528 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.626 2.910 -4.348 1.00 0.00 H new ATOM 0 HB3 SER A 32 10.989 1.545 -5.385 1.00 0.00 H new ATOM 0 HG SER A 32 9.280 2.046 -6.707 1.00 0.00 H new ATOM 424 N SER A 33 9.952 1.969 -1.860 1.00 0.00 N ATOM 425 CA SER A 33 10.571 1.932 -0.553 1.00 0.00 C ATOM 426 C SER A 33 9.732 2.770 0.399 1.00 0.00 C ATOM 427 O SER A 33 10.251 3.217 1.440 1.00 0.00 O ATOM 428 CB SER A 33 12.006 2.465 -0.620 1.00 0.00 C ATOM 429 OG SER A 33 12.754 1.786 -1.617 1.00 0.00 O ATOM 430 OXT SER A 33 8.543 2.988 0.078 1.00 0.00 O ATOM 0 H SER A 33 9.434 2.828 -2.045 1.00 0.00 H new ATOM 0 HA SER A 33 10.619 0.903 -0.196 1.00 0.00 H new ATOM 0 HB2 SER A 33 11.991 3.533 -0.836 1.00 0.00 H new ATOM 0 HB3 SER A 33 12.489 2.342 0.349 1.00 0.00 H new ATOM 0 HG SER A 33 13.666 2.144 -1.642 1.00 0.00 H new TER 436 SER A 33